4-[6-(6-acetamido-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

C25H23F3N8O3 — CID 90114933

IUPAC4-[6-(6-acetamido-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESCC(=O)Nc1ccc(-c2cc3c(N4CCN(C(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)ncnc3[nH]2)cn1
InChIInChI=1S/C25H23F3N8O3/c1-15(37)32-21-7-2-16(13-29-21)20-12-19-22(34-20)30-14-31-23(19)35-8-10-36(11-9-35)24(38)33-17-3-5-18(6-4-17)39-25(26,27)28/h2-7,12-14H,8-11H2,1H3,(H,33,38)(H,29,32,37)(H,30,31,34)
InChIKeyAMBIIMOGPMMTSI-UHFFFAOYSA-N
MW540.51 g/mol
LogP4.23
Rot. Bonds5

About 4-[6-(6-acetamido-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

4-[6-(6-acetamido-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 90114933) has the molecular formula C25H23F3N8O3 and a molecular weight of 540.51 g/mol. Its IUPAC name is 4-[6-(6-acetamido-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(6-acetamido-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID90114933
Molecular FormulaC25H23F3N8O3
Molecular Weight540.51 g/mol
Exact Mass540.18
IUPAC Name4-[6-(6-acetamido-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESCC(=O)Nc1ccc(-c2cc3c(N4CCN(C(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)ncnc3[nH]2)cn1
InChIInChI=1S/C25H23F3N8O3/c1-15(37)32-21-7-2-16(13-29-21)20-12-19-22(34-20)30-14-31-23(19)35-8-10-36(11-9-35)24(38)33-17-3-5-18(6-4-17)39-25(26,27)28/h2-7,12-14H,8-11H2,1H3,(H,33,38)(H,29,32,37)(H,30,31,34)
InChIKeyAMBIIMOGPMMTSI-UHFFFAOYSA-N
XLogP4.23
TPSA128.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.51
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(6-acetamido-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[6-(6-acetamido-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (CID 90114933) is 4-[6-(6-acetamido-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-(6-acetamido-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[6-(6-acetamido-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is CC(=O)Nc1ccc(-c2cc3c(N4CCN(C(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)ncnc3[nH]2)cn1.
What is the InChIKey of 4-[6-(6-acetamido-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is AMBIIMOGPMMTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N8O3/c1-15(37)32-21-7-2-16(13-29-21)20-12-19-22(34-20)30-14-31-23(19)35-8-10-36(11-9-35)24(38)33-17-3-5-18(6-4-17)39-25(26,27)28/h2-7,12-14H,8-11H2,1H3,(H,33,38)(H,29,32,37)(H,30,31,34).
What are the key properties of 4-[6-(6-acetamido-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
4-[6-(6-acetamido-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 540.51 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(6-acetamido-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 90114933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).